logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03279944

 MMsINC code: MMs01347371
Type: Neutral
Formula: C20H15BrN4O3S2
SMILES:   Brc1cc2c([nH]cc2\C=N\NC(=O)c2ccc(NS(=O)(=O)c3sccc3)cc2)cc1
InChI:   InChI=1/C20H15BrN4O3S2/c21-15-5-8-18-17(10-15)14(11-22-18)12-23-24-20(26)13-3-6-16(7-4-13)25-30(27,28)19-2-1-9-29-19/h1-12,22,25H,(H,24,26)/b23-12+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=93.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.401 g/mol  logS: -6.54529  SlogP: 4.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456816  Sterimol/B1: 2.14845  Sterimol/B2: 3.86766  Sterimol/B3: 5.51114
  Sterimol/B4: 6.66992  Sterimol/L: 19.8043 
 
 Surface and Volume Properties
  Accessible surface: 707.686  Positive charged surface: 296.478  Negative charged surface: 405.797  Volume: 396.125
  Hydrophobic surface: 502.235  Hydrophilic surface: 205.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.